(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol

C21H40O2Si — CID 135013443

IUPAC(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol
SMILESC=C/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO
InChIInChI=1S/C21H40O2Si/c1-11-12-16(2)13-18(4)20(19(5)14-17(3)15-22)23-24(9,10)21(6,7)8/h11-12,14,18-20,22H,1,13,15H2,2-10H3/b16-12+,17-14+/t18-,19+,20-/m0/s1
InChIKeyOVJRRHAOFASWIJ-VTSATSCQSA-N
MW352.64 g/mol
LogP6.11
Rot. Bonds9

About (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol

(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol (PubChem CID 135013443) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol.

Molecular Properties

Compound Name(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol
PubChem CID135013443
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Name(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol
SMILESC=C/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO
InChIInChI=1S/C21H40O2Si/c1-11-12-16(2)13-18(4)20(19(5)14-17(3)15-22)23-24(9,10)21(6,7)8/h11-12,14,18-20,22H,1,13,15H2,2-10H3/b16-12+,17-14+/t18-,19+,20-/m0/s1
InChIKeyOVJRRHAOFASWIJ-VTSATSCQSA-N
XLogP6.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1S,2Z,4E,8R,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol
CID 14138010
(1S,2Z,4E,8R,9E,12E)-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,9,12-tetraene-1,8-diol
CID 14137998
(1R,2Z,6S,7Z,9Z,12Z)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,9,12-tetraen-1-ol
CID 90477416
(1S,2E,6E,10E,12E)-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-ol
CID 155561875
(1S,2Z,4E,8S,12E)-5,13-dimethyl-9-methylidene-2-propan-2-ylcyclotetradeca-2,4,12-triene-1,8-diol
CID 14138011
(1S,3E,7S,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol
CID 14432573
(1S,3E,7R,8E,11E,13Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-3,8,11,13-tetraene-1,7-diol
CID 14432574
(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol
CID 134953226
(Z,4S,5R,6S)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6-trimethylhept-2-en-1-ol
CID 10693252
(3S,4S,5Z,8R)-6-[tert-butyl(dimethyl)silyl]-3-methylundeca-1,5-diene-4,8-diol
CID 11209176
(1R,4R)-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopent-2-en-1-ol
CID 11255806
(5S,6S,7E,9E)-5,7,9-trimethyl-6-triethylsilyloxyundeca-7,9-dien-4-ol
CID 11416545

Frequently Asked Questions

What is the IUPAC name of (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol?
The IUPAC name of (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol (CID 135013443) is (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol.
What is the SMILES notation for (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol?
The canonical SMILES for (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol is C=C/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO.
What is the InChIKey of (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol?
The InChIKey is OVJRRHAOFASWIJ-VTSATSCQSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-11-12-16(2)13-18(4)20(19(5)14-17(3)15-22)23-24(9,10)21(6,7)8/h11-12,14,18-20,22H,1,13,15H2,2-10H3/b16-12+,17-14+/t18-,19+,20-/m0/s1.
What are the key properties of (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol?
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol has a molecular weight of 352.64 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trien-1-ol is sourced from PubChem (CID 135013443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).